N-[(2R,4S,6R)-2-cyclohexyl-6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]oxan-4-yl]acetamide

• ChemBase编号: 444382
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: n1(nc(cc1C)C)CC[C@H]1O[C@H](C[C@@H](NC(=O)C)C1)C1CCCCC1
• Canonical SMILES: CC(=O)N[C@H]1C[C@@H](CCn2nc(cc2C)C)O[C@H](C1)C1CCCCC1
• InChI: InChI=1S/C20H33N3O2/c1-14-11-15(2)23(22-14)10-9-19-12-18(21-16(3)24)13-20(25-19)17-7-5-4-6-8-17/h11,17-20H,4-10,12-13H2,1-3H3,(H,21,24)/t18-,19+,20+/m0/s1
• InChIKey: RQIQXENVUPPRMT-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4S,6R)-2-cyclohexyl-6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4S,6R)-2-cyclohexyl-6-[2-(3,5-dimethylpyrazol-1-yl)ethyl]oxan-4-yl]acetamide
• 别名: N-{(2R*,4S*,6R*)-2-cyclohexyl-6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.844483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.005807
• LogD (pH = 7.4): 2.0088248
• Log P: 2.0088634
• 摩尔折射率: 110.5225 cm^3
• 极化性: 38.64768 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.5
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5